1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea

C13H15BrN4O2 — CID 71933807

IUPAC1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2ccc(Br)cc2)nn1CCO
InChIInChI=1S/C13H15BrN4O2/c1-15-13(20)16-12-8-11(17-18(12)6-7-19)9-2-4-10(14)5-3-9/h2-5,8,19H,6-7H2,1H3,(H2,15,16,20)
InChIKeyKLJXAVQGYCEDEE-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.06
Rot. Bonds4

About 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea

1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea (PubChem CID 71933807) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea
PubChem CID71933807
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2ccc(Br)cc2)nn1CCO
InChIInChI=1S/C13H15BrN4O2/c1-15-13(20)16-12-8-11(17-18(12)6-7-19)9-2-4-10(14)5-3-9/h2-5,8,19H,6-7H2,1H3,(H2,15,16,20)
InChIKeyKLJXAVQGYCEDEE-UHFFFAOYSA-N
XLogP2.06
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea?
The IUPAC name of 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea (CID 71933807) is 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea?
The canonical SMILES for 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea is CNC(=O)Nc1cc(-c2ccc(Br)cc2)nn1CCO.
What is the InChIKey of 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea?
The InChIKey is KLJXAVQGYCEDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-15-13(20)16-12-8-11(17-18(12)6-7-19)9-2-4-10(14)5-3-9/h2-5,8,19H,6-7H2,1H3,(H2,15,16,20).
What are the key properties of 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea?
1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea has a molecular weight of 339.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1-(2-hydroxyethyl)pyrazol-5-yl]-3-methylurea is sourced from PubChem (CID 71933807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).